smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000004208928	552449323	/nfs/dbraw/zinc/44/93/23/552449323.db2.gz	WVVBSKRXVLOOFW-UHFFFAOYSA-N	-4	0	654.720	6.172	50	5		KKBARL
Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008626791	553104175	/nfs/dbraw/zinc/10/41/75/553104175.db2.gz	QWJCXRVGPVPHFP-UHFFFAOYSA-N	-2	0	604.131	6.618	50	5		KKBARL
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc1-2	ZINC000095537874	553702731	/nfs/dbraw/zinc/70/27/31/553702731.db2.gz	RIVZUHBWXRGVOG-UHFFFAOYSA-N	-2	0	785.675	9.632	50	5	world	KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100501373	554405799	/nfs/dbraw/zinc/40/57/99/554405799.db2.gz	NFSLDNDFQWOKMR-VPUSJEBWSA-N	-2	0	509.566	5.582	50	5		KKBARL
CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCCC2	ZINC000102186408	554893803	/nfs/dbraw/zinc/89/38/03/554893803.db2.gz	BDSOABUZZKMQOX-UHFFFAOYSA-N	-2	0	588.067	5.853	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000102975082	555184552	/nfs/dbraw/zinc/18/45/52/555184552.db2.gz	AVDKNEUFRVUSTM-ZCYQVOJMSA-N	-2	0	550.402	6.272	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000102975089	555184561	/nfs/dbraw/zinc/18/45/61/555184561.db2.gz	AVDKNEUFRVUSTM-UKILVPOCSA-N	-2	0	550.402	6.272	50	5		KKBARL
COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000150436741	571496488	/nfs/dbraw/zinc/49/64/88/571496488.db2.gz	NAUDBKDTTXVUFL-UHFFFAOYSA-N	-2	0	631.645	6.402	50	5		KKBARL
COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c43)c57)-c1ccccc1[C@@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])c1ccccc1-2	ZINC000150654569	571526430	/nfs/dbraw/zinc/52/64/30/571526430.db2.gz	MORBSYVEZNOKEH-TYHGNQNSSA-N	-2	0	680.712	7.533	50	5		KKBARL
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(C)c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000004096878	552436196	/nfs/dbraw/zinc/43/61/96/552436196.db2.gz	VORBHEGMEBOMMB-UHFFFAOYSA-N	-4	0	654.720	6.172	50	5	endogenous,in-man	KKBARL
CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3CC	ZINC000004691947	552471728	/nfs/dbraw/zinc/47/17/28/552471728.db2.gz	UQVVDGKMSUMXBI-UHFFFAOYSA-N	-2	0	566.702	7.263	50	5	investigational	KKBARL
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C=O)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000095866440	553714170	/nfs/dbraw/zinc/71/41/70/553714170.db2.gz	VMMFVPSMUQFRIC-JXFKEZNVSA-N	-3	0	610.667	6.305	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100501370	554405824	/nfs/dbraw/zinc/40/58/24/554405824.db2.gz	NFSLDNDFQWOKMR-AHKZPQOWSA-N	-2	0	509.566	5.582	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100502007	554406061	/nfs/dbraw/zinc/40/60/61/554406061.db2.gz	NVEWEHOKXXABJR-AHKZPQOWSA-N	-2	0	509.566	5.582	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100503345	554406368	/nfs/dbraw/zinc/40/63/68/554406368.db2.gz	AJQGOPJUHQEXNB-YTMVLYRLSA-N	-2	0	537.620	6.199	50	5		KKBARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100962857	554542643	/nfs/dbraw/zinc/54/26/43/554542643.db2.gz	MMXKQJJYLUXMNE-ZCYQVOJMSA-N	-2	0	517.492	5.244	50	5		KKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@@H]1C=CC(OC(=O)c2cccc([N+](=O)[O-])c2)=CC1	ZINC000136989399	571449870	/nfs/dbraw/zinc/44/98/70/571449870.db2.gz	DKGAPIJDYZGECA-HSZRJFAPSA-N	-2	0	603.635	6.443	50	5		KKBARL
O=C([O-])c1ccc(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6ccc(C(=O)[O-])cc6)[nH]c5-c5ccc([N+](=O)[O-])cc5)cc4)cc3)c(-c3ccc([N+](=O)[O-])cc3)[nH]2)cc1	ZINC000150387627	571470214	/nfs/dbraw/zinc/47/02/14/571470214.db2.gz	YPUORQSAKBWCRD-UHFFFAOYSA-N	-2	0	784.741	10.140	50	5		KKBARL
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1	ZINC000239412483	572195063	/nfs/dbraw/zinc/19/50/63/572195063.db2.gz	STLHCRWWMCXUDD-TTZPCONHSA-N	-2	0	929.676	10.585	50	5		KKBARL
O=C([O-])c1ccc2c3nc4ccccc4n3c(=O)c3ccc(-c4ccc5c(=O)n6c7ccccc7nc6c6ccc(C(=O)[O-])c4c65)c1c23	ZINC000004016075	552426965	/nfs/dbraw/zinc/42/69/65/552426965.db2.gz	CHADZIHIWHPQTK-UHFFFAOYSA-N	-2	0	626.584	6.561	50	5		KKBARL
C=Cc1c(C)c2cc3nc(cc4nc(cc5c(C=C)c(C)c(cc1[nH]2)n5C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000004208857	552448893	/nfs/dbraw/zinc/44/88/93/552448893.db2.gz	FLSULRWQMFRTSB-UHFFFAOYSA-N	-2	0	576.697	7.434	50	5		KKBARL
Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(CCO)c4C)c(CCO)c3C	ZINC000004208877	552448911	/nfs/dbraw/zinc/44/89/11/552448911.db2.gz	AANZJQBKZWTIAI-UHFFFAOYSA-N	-2	0	598.700	5.208	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc1-2	ZINC000004261805	552454131	/nfs/dbraw/zinc/45/41/31/552454131.db2.gz	AZXGXVQWEUFULR-UHFFFAOYSA-N	-2	0	647.895	7.019	50	5	aggregator,in-vitro	KKBARL
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000008434818	553029065	/nfs/dbraw/zinc/02/90/65/553029065.db2.gz	PTJCPAKFTSDBAM-ULJKERAFSA-N	-2	0	537.620	5.990	50	5		KKBARL
Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@H](C)O)c4C)c([C@H](C)O)c3C	ZINC000100035193	554187998	/nfs/dbraw/zinc/18/79/98/554187998.db2.gz	UJKPHYRXOLRVJJ-PMACEKPBSA-N	-2	0	598.700	6.245	50	5	in-vitro	KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000245238656	572212381	/nfs/dbraw/zinc/21/23/81/572212381.db2.gz	XUWLGTGIHPXLNS-WLNZHLEZSA-N	-2	0	537.620	5.990	50	5		KKBARL
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C	ZINC000004208846	552448848	/nfs/dbraw/zinc/44/88/48/552448848.db2.gz	FEDYMSUPMFCVOD-UHFFFAOYSA-N	-2	0	562.670	7.424	50	5	world	KKBARL
COc1cc2c3ccccc3c(OS(=O)(=O)[O-])c3ccc4c5ccc6c(OS(=O)(=O)[O-])c7ccccc7c7cc(OC)c(c1c4c32)c5c67	ZINC000004551891	552465940	/nfs/dbraw/zinc/46/59/40/552465940.db2.gz	KCMFSDZVTDTUCH-UHFFFAOYSA-N	-2	0	678.696	8.168	50	5		KKBARL
COc1ccccc1C(c1c([O-])c2c(ccc3ccccc32)oc1=O)c1c([O-])c2c(ccc3ccccc32)oc1=O	ZINC000008453186	553065819	/nfs/dbraw/zinc/06/58/19/553065819.db2.gz	QSMOGVXIRCAVFZ-UHFFFAOYSA-N	-2	0	542.543	6.806	50	5		KKBARL
O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1C(=O)[O-]	ZINC000013957566	553497490	/nfs/dbraw/zinc/49/74/90/553497490.db2.gz	WLEVHDICGXMKRZ-UHFFFAOYSA-N	-2	0	514.446	5.828	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100499781	554405302	/nfs/dbraw/zinc/40/53/02/554405302.db2.gz	XAAOGNWIQZDBJM-YTMVLYRLSA-N	-2	0	537.620	6.199	50	5		KKBARL
O=C([O-])c1ccc(NCCN(Cc2ccccn2)Cc2ccccn2)cc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000060290922	554504937	/nfs/dbraw/zinc/50/49/37/554504937.db2.gz	CORIVNRIBACDOQ-UHFFFAOYSA-N	-2	0	572.621	5.873	50	5		KKBARL
O=C([O-])c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2cc(F)c([O-])cc2oc2cc(=O)c(F)cc1-2	ZINC000060291299	554505225	/nfs/dbraw/zinc/50/52/25/554505225.db2.gz	PUDBCJSXTISPOO-UHFFFAOYSA-N	-2	0	608.601	6.151	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000102975086	555184572	/nfs/dbraw/zinc/18/45/72/555184572.db2.gz	AVDKNEUFRVUSTM-ILBGXUMGSA-N	-2	0	550.402	6.272	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000108141167	571422414	/nfs/dbraw/zinc/42/24/14/571422414.db2.gz	ADOXHLRXUJSFDJ-NOZRDPDXSA-N	-2	0	550.402	6.272	50	5		KKBARL
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Cl)cc4)cs3)[n-]c2-c2ccccc2)c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Cl)cc2)cs1	ZINC000150340522	571457879	/nfs/dbraw/zinc/45/78/79/571457879.db2.gz	VQKLNEJHSHBIRK-UHFFFAOYSA-N	-2	0	840.774	11.445	50	5		KKBARL
CC(C)(c1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])cc1	ZINC000150387323	571469959	/nfs/dbraw/zinc/46/99/59/571469959.db2.gz	AGAAAQWHEGIRFH-UHFFFAOYSA-N	-2	0	630.609	5.907	50	5		KKBARL
N=c1n(-c2ccccc2)c([O-])c(C(c2ccc([N+](=O)[O-])cc2)c2c([O-])n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1	ZINC000150408683	571481002	/nfs/dbraw/zinc/48/10/02/571481002.db2.gz	GSEPEKSNIRQEBZ-UHFFFAOYSA-N	-2	0	691.704	5.028	50	5		KKBARL
Cc1nc2c(ccc3c2nc(C)c(S(=O)(=O)[O-])c3-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)[O-]	ZINC000059262344	193893532	/nfs/dbraw/zinc/89/35/32/193893532.db2.gz	SRQLSMYLXLDLLF-UHFFFAOYSA-N	-2	0	520.588	5.227	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100044335	554192911	/nfs/dbraw/zinc/19/29/11/554192911.db2.gz	XUWLGTGIHPXLNS-NSOVKSMOSA-N	-2	0	537.620	5.990	50	5		KKBARL
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000100277580	554275505	/nfs/dbraw/zinc/27/55/05/554275505.db2.gz	OYINILBBZAQBEV-LAUBAEHRSA-N	-3	0	596.684	6.800	50	5	in-man	KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100503352	554406409	/nfs/dbraw/zinc/40/64/09/554406409.db2.gz	AJQGOPJUHQEXNB-LMSSTIIKSA-N	-2	0	537.620	6.199	50	5		KKBARL
Cc1ccccc1Nc1ccc2c(c1)oc1c/c(=N/c3ccc(S(=O)(=O)[O-])cc3C)ccc-1c2-c1ccccc1C(=O)[O-]	ZINC000101133159	554650739	/nfs/dbraw/zinc/65/07/39/554650739.db2.gz	XRRSHJUXSQSJHZ-GOJREDGKSA-N	-2	0	590.657	7.742	50	5		KKBARL
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2cccc([N+](=O)[O-])c2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1	ZINC000150340527	571457870	/nfs/dbraw/zinc/45/78/70/571457870.db2.gz	NYEGYADNESITJT-UHFFFAOYSA-N	-2	0	929.676	11.664	50	5		KKBARL
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000255993571	572304748	/nfs/dbraw/zinc/30/47/48/572304748.db2.gz	OYINILBBZAQBEV-UTKZUKDTSA-N	-3	0	596.684	6.800	50	5	in-man	KKBARL
Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1CCC(=O)[O-])c(CC(=O)[O-])c5CCC(=O)[O-])c(C)c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000004208845	1069725736	/nfs/dbraw/zinc/72/57/36/1069725736.db2.gz	HGSXCOGCYPMXPX-UHFFFAOYSA-N	-5	0	698.729	5.491	50	5		KKBARL
O=C([O-])c1ccc(Oc2ccc(NC(=O)c3cccc(Oc4ccc([N+](=O)[O-])cc4)c3)cc2)cc1C(=O)[O-]	ZINC000003142887	552295366	/nfs/dbraw/zinc/29/53/66/552295366.db2.gz	BPRXTAIASMSEOE-UHFFFAOYSA-N	-2	0	514.446	5.828	50	5		KKBARL
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CO)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000004208820	552448857	/nfs/dbraw/zinc/44/88/57/552448857.db2.gz	WIYHQQHVEHHTQF-UHFFFAOYSA-N	-2	0	566.658	6.273	50	5		KKBARL
O=C([O-])c1ccccc1C(=O)N(C(=O)c1cccc(C(=O)N(C(=O)c2ccccc2C(=O)[O-])c2ccc([N+](=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000008385885	552991371	/nfs/dbraw/zinc/99/13/71/552991371.db2.gz	GCRGFOHIRJLPKP-UHFFFAOYSA-N	-2	0	702.588	5.874	50	5		KKBARL
O=C([O-])c1[nH]c2ccccc2c1C(c1c2ccccc2[nH]c1C(=O)[O-])c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000013153065	553456881	/nfs/dbraw/zinc/45/68/81/553456881.db2.gz	SHGNRLBRVBRCMJ-UHFFFAOYSA-N	-3	0	505.870	5.493	50	5		KKBARL
O=C([O-])c1cc(NCCN(Cc2ccccn2)Cc2ccccn2)ccc1-c1c2ccc([O-])cc2oc2cc(=O)ccc1-2	ZINC000100036000	554190008	/nfs/dbraw/zinc/19/00/08/554190008.db2.gz	SAVLVCGHDLKAAF-UHFFFAOYSA-N	-2	0	572.621	5.873	50	5		KKBARL
Cc1cc2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)cc5C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000100288506	554281624	/nfs/dbraw/zinc/28/16/24/554281624.db2.gz	KWKUIRGQJJFUCG-UHFFFAOYSA-N	-2	0	510.594	6.138	50	5	endogenous,in-man	KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100499786	554405262	/nfs/dbraw/zinc/40/52/62/554405262.db2.gz	XAAOGNWIQZDBJM-LMSSTIIKSA-N	-2	0	537.620	6.199	50	5		KKBARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])cc1	ZINC000102403616	554920389	/nfs/dbraw/zinc/92/03/89/554920389.db2.gz	OEUWDTAJQOYGOR-UHFFFAOYSA-N	-2	0	593.544	5.987	50	5		KKBARL
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1	ZINC000150340246	571457725	/nfs/dbraw/zinc/45/77/25/571457725.db2.gz	STLHCRWWMCXUDD-FZNHDDJXSA-N	-2	0	929.676	10.585	50	5		KKBARL
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[n-]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1	ZINC000150340259	571457751	/nfs/dbraw/zinc/45/77/51/571457751.db2.gz	STLHCRWWMCXUDD-BCRBLDSWSA-N	-2	0	929.676	10.585	50	5		KKBARL
O=c1oc2ccccc2c([O-])c1C(c1cc([N+](=O)[O-])c(Cl)cc1Cl)c1c([O-])c2ccccc2oc1=O	ZINC000097951811	553811498	/nfs/dbraw/zinc/81/14/98/553811498.db2.gz	WTNNXUJTUJZWJV-UHFFFAOYSA-N	-2	0	526.284	5.706	50	5		KKBARL
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C	ZINC000026671872	553820104	/nfs/dbraw/zinc/82/01/04/553820104.db2.gz	KSFOVUSSGSKXFI-UHFFFAOYSA-N	-2	0	562.670	7.424	50	5	endogenous,world	KKBARL
Cc1c2cc3[nH]c(cc4[nH]c(cc5nc(cc(n2)c1[C@@H](C)O)c(C)c5[C@H](C)O)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000100035196	554188294	/nfs/dbraw/zinc/18/82/94/554188294.db2.gz	UJKPHYRXOLRVJJ-UXHICEINSA-N	-2	0	598.700	6.245	50	5	in-vitro	KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100503359	554406645	/nfs/dbraw/zinc/40/66/45/554406645.db2.gz	AJQGOPJUHQEXNB-XRKRLSELSA-N	-2	0	537.620	6.199	50	5		KKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000100617305	554432979	/nfs/dbraw/zinc/43/29/79/554432979.db2.gz	FZQMHBKIVGZDDW-UHFFFAOYSA-N	-2	0	601.619	6.394	50	5		KKBARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100962865	554542803	/nfs/dbraw/zinc/54/28/03/554542803.db2.gz	MMXKQJJYLUXMNE-NOZRDPDXSA-N	-2	0	517.492	5.244	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2ccc(Nc3ccccc3)cc2oc2c/c(=N\c3ccc(S(=O)(=O)[O-])cc3)ccc1-2	ZINC000101032772	554565131	/nfs/dbraw/zinc/56/51/31/554565131.db2.gz	KWECMWPGNHKTNE-XSVYLIDLSA-N	-2	0	562.603	7.126	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000108141162	571422485	/nfs/dbraw/zinc/42/24/85/571422485.db2.gz	ADOXHLRXUJSFDJ-UKILVPOCSA-N	-2	0	550.402	6.272	50	5		KKBARL
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ccc1Cl	ZINC000150449321	571501989	/nfs/dbraw/zinc/50/19/89/571501989.db2.gz	SXEPWZRUNIZTED-UHFFFAOYSA-N	-2	0	651.506	5.764	50	5		KKBARL
Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[n-]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000239403206	572194495	/nfs/dbraw/zinc/19/44/95/572194495.db2.gz	RQAQYGIIOXPHEP-WLNZHLEZSA-N	-2	0	679.740	6.414	50	5		KKBARL
Nc1c([N+](=O)[O-])c([N-]c2cc(Cl)ccc2Cl)nc([N-]c2cc(Cl)ccc2Cl)c1[N+](=O)[O-]	ZINC000023549781	1070894090	/nfs/dbraw/zinc/89/40/90/1070894090.db2.gz	FTSSYXRVHPNLCB-UHFFFAOYSA-N	-2	0	504.117	6.581	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2ccc(Nc3ccccc3)cc2oc2cc(=Nc3ccc(S(=O)(=O)[O-])cc3)ccc1-2	ZINC001501045514	1072922347	/nfs/dbraw/zinc/92/23/47/1072922347.db2.gz	KWECMWPGNHKTNE-UHFFFAOYSA-N	-2	0	562.603	7.126	50	5		KKBARL
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@@H](C)O	ZINC000004208880	552448922	/nfs/dbraw/zinc/44/89/22/552448922.db2.gz	VOSAOZNPRQOANU-HXUWFJFHSA-N	-2	0	580.685	6.834	50	5		KKBARL
Cc1ccc(C)c([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)[N-]c4cc(C)ccc4C)cc2[N+](=O)[O-])C3=O)c1	ZINC000005344912	552497625	/nfs/dbraw/zinc/49/76/25/552497625.db2.gz	PQIPDQZYFXLYON-UHFFFAOYSA-N	-2	0	636.664	5.550	50	5		KKBARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000018102657	553604441	/nfs/dbraw/zinc/60/44/41/553604441.db2.gz	MMXKQJJYLUXMNE-ILBGXUMGSA-N	-2	0	517.492	5.244	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100501374	554405820	/nfs/dbraw/zinc/40/58/20/554405820.db2.gz	NFSLDNDFQWOKMR-XNMGPUDCSA-N	-2	0	509.566	5.582	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100502010	554406030	/nfs/dbraw/zinc/40/60/30/554406030.db2.gz	NVEWEHOKXXABJR-VPUSJEBWSA-N	-2	0	509.566	5.582	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000102572643	554970972	/nfs/dbraw/zinc/97/09/72/554970972.db2.gz	OOAXLMYNIIUFQZ-NSOVKSMOSA-N	-2	0	537.620	5.990	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2cc([N+](=O)[O-])c([O-])c(Br)c2oc2c(Br)c(=O)c([N+](=O)[O-])cc1-2	ZINC000004261930	552454069	/nfs/dbraw/zinc/45/40/69/552454069.db2.gz	YDIYPOHFEIEJPE-UHFFFAOYSA-N	-2	0	580.097	5.310	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000008440252	553036969	/nfs/dbraw/zinc/03/69/69/553036969.db2.gz	OOAXLMYNIIUFQZ-VSGBNLITSA-N	-2	0	537.620	5.990	50	5		KKBARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1Cn1nc(C)c([N+](=O)[O-])c1C	ZINC000059821662	554431423	/nfs/dbraw/zinc/43/14/23/554431423.db2.gz	SOILAVGWNOUQNA-UHFFFAOYSA-N	-2	0	595.564	5.269	50	5		KKBARL
O=C([O-])c1ccc(NCCN(Cc2ccccn2)Cc2ccccn2)cc1-c1c2cc(F)c([O-])cc2oc2cc(=O)c(F)cc1-2	ZINC000060291293	554505142	/nfs/dbraw/zinc/50/51/42/554505142.db2.gz	HPADXJLXFKDPBV-UHFFFAOYSA-N	-2	0	608.601	6.151	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100931079	554527550	/nfs/dbraw/zinc/52/75/50/554527550.db2.gz	PTJCPAKFTSDBAM-NSOVKSMOSA-N	-2	0	537.620	5.990	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000108141171	571422468	/nfs/dbraw/zinc/42/24/68/571422468.db2.gz	ADOXHLRXUJSFDJ-ILBGXUMGSA-N	-2	0	550.402	6.272	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c([N+](=O)[O-])cc1-2	ZINC000150349100	571461485	/nfs/dbraw/zinc/46/14/85/571461485.db2.gz	XQVXILZJVAEIGI-UHFFFAOYSA-N	-2	0	613.996	6.164	50	5		KKBARL
O=[N+]([O-])c1ccc([O-])c(-c2nc(-c3ccc(Oc4ccc(-c5nc(-c6cc([N+](=O)[O-])ccc6[O-])[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)c1	ZINC000150448779	571501870	/nfs/dbraw/zinc/50/18/70/571501870.db2.gz	UDJPFFDBFKPTKC-UHFFFAOYSA-N	-2	0	728.721	10.155	50	5		KKBARL
O=S(=O)([O-])Oc1c2ccc3c4ccc(Br)cc4c(OS(=O)(=O)[O-])c4ccc(c5ccc(Br)cc51)c2c34	ZINC000004551898	552465925	/nfs/dbraw/zinc/46/59/25/552465925.db2.gz	KSYNITDHZJAFPU-UHFFFAOYSA-N	-2	0	652.294	6.779	50	5		KKBARL
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1[C@@H](C)O)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O	ZINC000058492069	554364677	/nfs/dbraw/zinc/36/46/77/554364677.db2.gz	UJKPHYRXOLRVJJ-VQTJNVASSA-N	-2	0	598.700	6.245	50	5	in-vitro	KKBARL
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100931080	554527579	/nfs/dbraw/zinc/52/75/79/554527579.db2.gz	PTJCPAKFTSDBAM-VSGBNLITSA-N	-2	0	537.620	5.990	50	5		KKBARL
O=C([O-])c1c(Cl)ccc(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc1-2	ZINC000150534643	562843906	/nfs/dbraw/zinc/84/39/06/562843906.db2.gz	VWOSOMIYKBKWDA-UHFFFAOYSA-N	-2	0	904.785	7.694	50	5		KKBARL
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)[C@@H]1C=CC=C[C@H]51)c1ccccc14)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189329	572201360	/nfs/dbraw/zinc/20/13/60/572201360.db2.gz	VFUQNDQGNJYJOR-DOTOQJQBSA-N	-2	0	676.696	5.022	50	5		KKBARL
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)[C@H]1C=CC=C[C@@H]51)c1ccccc14)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189331	572201370	/nfs/dbraw/zinc/20/13/70/572201370.db2.gz	VFUQNDQGNJYJOR-WBVHZDCISA-N	-2	0	676.696	5.022	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100044339	554192897	/nfs/dbraw/zinc/19/28/97/554192897.db2.gz	XUWLGTGIHPXLNS-VSGBNLITSA-N	-2	0	537.620	5.990	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100499795	554405281	/nfs/dbraw/zinc/40/52/81/554405281.db2.gz	XAAOGNWIQZDBJM-XRKRLSELSA-N	-2	0	537.620	6.199	50	5		KKBARL
CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000102431970	554927134	/nfs/dbraw/zinc/92/71/34/554927134.db2.gz	BURGTVRUJQSDGH-UHFFFAOYSA-N	-2	0	562.029	5.591	50	5		KKBARL
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)ccc1Cl	ZINC000150449324	571501928	/nfs/dbraw/zinc/50/19/28/571501928.db2.gz	UJRRWDDBCVUTQP-UHFFFAOYSA-N	-2	0	651.506	5.764	50	5		KKBARL
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@H](CCC(=O)[O-])[C@H]3C	ZINC000204548648	571569413	/nfs/dbraw/zinc/56/94/13/571569413.db2.gz	OYINILBBZAQBEV-DYESRHJHSA-N	-3	0	596.684	6.800	50	5	in-man	KKBARL
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C	ZINC000100028757	574411841	/nfs/dbraw/zinc/41/18/41/574411841.db2.gz	ZCFFYALKHPIRKJ-UHFFFAOYSA-N	-2	0	562.670	7.424	50	5	endogenous,in-vitro	KKBARL
CCc1c(C)c2cc3nc(cc4nc(cc5c(CC)c(C)c(cc1[nH]2)n5C)c(C)c4CCC(=O)[O-])c(CCC(=O)[O-])c3C	ZINC000072188934	553645591	/nfs/dbraw/zinc/64/55/91/553645591.db2.gz	XASXJWXLPCEQJN-UHFFFAOYSA-N	-2	0	580.729	7.273	50	5		KKBARL
CCOc1cc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000033353172	553923524	/nfs/dbraw/zinc/92/35/24/553923524.db2.gz	IDWJWFWJTLQJEK-UHFFFAOYSA-N	-2	0	638.541	6.498	50	5	biogenic	KKBARL
O=S(=O)([O-])c1cccc2c3nc4cc(S(=O)(=O)[O-])c(=Nc5ccccc5)cc-4n(-c4ccccc4)c3cc(Nc3ccccc3)c21	ZINC000058538556	554364418	/nfs/dbraw/zinc/36/44/18/554364418.db2.gz	LFZBZCOXYIVGEC-UHFFFAOYSA-N	-2	0	648.722	6.753	50	5		KKBARL
CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3CC	ZINC000100425478	554386609	/nfs/dbraw/zinc/38/66/09/554386609.db2.gz	IMEMGOVMEWJUEJ-UHFFFAOYSA-N	-2	0	566.702	7.263	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100502004	554406051	/nfs/dbraw/zinc/40/60/51/554406051.db2.gz	NVEWEHOKXXABJR-BDYUSTAISA-N	-2	0	509.566	5.582	50	5		KKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000101616378	554806202	/nfs/dbraw/zinc/80/62/02/554806202.db2.gz	NBVCKCACBQBHOY-UHFFFAOYSA-N	-2	0	601.619	6.394	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000102975079	555184684	/nfs/dbraw/zinc/18/46/84/555184684.db2.gz	AVDKNEUFRVUSTM-NOZRDPDXSA-N	-2	0	550.402	6.272	50	5		KKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)[C@H]1C=CC(OC(=O)c2cccc([N+](=O)[O-])c2)=CC1	ZINC000136989341	571449956	/nfs/dbraw/zinc/44/99/56/571449956.db2.gz	DKGAPIJDYZGECA-QHCPKHFHSA-N	-2	0	603.635	6.443	50	5		KKBARL
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)[C@H]1C=CC=C[C@H]51)c1ccccc14)c1cccc(S(=O)(=O)[O-])c13	ZINC000245189330	572201383	/nfs/dbraw/zinc/20/13/83/572201383.db2.gz	VFUQNDQGNJYJOR-RDJZCZTQSA-N	-2	0	676.696	5.022	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000247878211	572247964	/nfs/dbraw/zinc/24/79/64/572247964.db2.gz	PTJCPAKFTSDBAM-WLNZHLEZSA-N	-2	0	537.620	5.990	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000252426861	572260302	/nfs/dbraw/zinc/26/03/02/572260302.db2.gz	OOAXLMYNIIUFQZ-WLNZHLEZSA-N	-2	0	537.620	5.990	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100503353	554406427	/nfs/dbraw/zinc/40/64/27/554406427.db2.gz	AJQGOPJUHQEXNB-PXJZQJOASA-N	-2	0	537.620	6.199	50	5		KKBARL
O=C([O-])CCCOc1ccc2c(c1)c(=O)c1cccc3c1c2c1cccc2c(=O)c4cc(OCCCC(=O)[O-])ccc4c3c21	ZINC000101084125	554580333	/nfs/dbraw/zinc/58/03/33/554580333.db2.gz	XZWIRUDAKQRKFW-UHFFFAOYSA-N	-2	0	586.596	6.689	50	5		KKBARL
Cc1c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c(C)c4CCC(=O)[O-])c(C)c3CCC(=O)[O-]	ZINC000150338786	571850862	/nfs/dbraw/zinc/85/08/62/571850862.db2.gz	JWFCYWSMNRLXLX-UHFFFAOYSA-N	-4	0	654.720	6.172	50	5	endogenous,in-man	KKBARL
Cc1c2cc3nc(cc4nc(cc5[nH]c(cc([nH]2)c1CCC(=O)[O-])c(CCC(=O)[O-])c5C)c([C@@H](C)O)c4C)c([C@@H](C)O)c3C	ZINC000004213471	552449487	/nfs/dbraw/zinc/44/94/87/552449487.db2.gz	UJKPHYRXOLRVJJ-WOJBJXKFSA-N	-2	0	598.700	6.245	50	5	in-vitro	KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000018179839	553607495	/nfs/dbraw/zinc/60/74/95/553607495.db2.gz	NVEWEHOKXXABJR-XNMGPUDCSA-N	-2	0	509.566	5.582	50	5		KKBARL
C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100289255	554282116	/nfs/dbraw/zinc/28/21/16/554282116.db2.gz	BAYNJLMXYJTMOX-JTSKRJEESA-N	-2	0	552.675	7.482	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)cc2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000100501367	554405811	/nfs/dbraw/zinc/40/58/11/554405811.db2.gz	NFSLDNDFQWOKMR-BDYUSTAISA-N	-2	0	509.566	5.582	50	5		KKBARL
C=Cc1c(C)c2cc3c(C=C)c(C)c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)n3C	ZINC000100615747	554432655	/nfs/dbraw/zinc/43/26/55/554432655.db2.gz	UMUAJMDAFLPQGQ-UHFFFAOYSA-N	-2	0	576.697	7.434	50	5	in-vitro	KKBARL
COc1ccc(C(c2c([O-])c3ccccc3oc2=O)c2c([O-])c3ccccc3oc2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1	ZINC000102406660	554921135	/nfs/dbraw/zinc/92/11/35/554921135.db2.gz	JHPCWZRCVASGRX-UHFFFAOYSA-N	-2	0	607.571	6.295	50	5		KKBARL
O=C([O-])c1ccccc1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc1-2	ZINC000150338833	562843110	/nfs/dbraw/zinc/84/31/10/562843110.db2.gz	LAINPTZBIXYTIZ-UHFFFAOYSA-N	-2	0	835.895	6.387	50	5	biogenic,in-man	KKBARL
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc1-2	ZINC000150338646	562843132	/nfs/dbraw/zinc/84/31/32/562843132.db2.gz	VDNLFJGJEQUWRB-UHFFFAOYSA-N	-2	0	973.675	9.001	50	5	aggregator,endogenous,in-man	KKBARL
O=S(=O)([O-])c1cc2cc(c1)sc1cc(cc(S(=O)(=O)[O-])c1)sc1cc(cc(S(=O)(=O)[O-])c1)sc1cc(cc(S(=O)(=O)[O-])c1)s2	ZINC000150362200	571463985	/nfs/dbraw/zinc/46/39/85/571463985.db2.gz	GBAWKBKKYXLTBS-UHFFFAOYSA-N	-4	0	752.916	6.343	50	5		KKBARL
COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c43)c57)-c1ccccc1[C@@H]6OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])c1ccccc1-2	ZINC000004551897	552465891	/nfs/dbraw/zinc/46/58/91/552465891.db2.gz	MORBSYVEZNOKEH-ZPGRZCPFSA-N	-2	0	680.712	7.533	50	5		KKBARL
Cc1cc(-c2ccccc2)c2cc(S(=O)(=O)[O-])c3c(nc(C)c(S(=O)(=O)[O-])c3-c3ccccc3)c2n1	ZINC000100031859	554186414	/nfs/dbraw/zinc/18/64/14/554186414.db2.gz	LVILAKIYEWKZDC-UHFFFAOYSA-N	-2	0	520.588	5.227	50	5		KKBARL
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100499791	554405226	/nfs/dbraw/zinc/40/52/26/554405226.db2.gz	XAAOGNWIQZDBJM-PXJZQJOASA-N	-2	0	537.620	6.199	50	5		KKBARL
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100962859	554542676	/nfs/dbraw/zinc/54/26/76/554542676.db2.gz	MMXKQJJYLUXMNE-UKILVPOCSA-N	-2	0	517.492	5.244	50	5		KKBARL
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000103114999	555287610	/nfs/dbraw/zinc/28/76/10/555287610.db2.gz	QTKVCXDFDXUXPC-UHFFFAOYSA-N	-2	0	601.619	6.394	50	5		KKBARL
Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000108141157	571422437	/nfs/dbraw/zinc/42/24/37/571422437.db2.gz	ADOXHLRXUJSFDJ-ZCYQVOJMSA-N	-2	0	550.402	6.272	50	5		KKBARL
O=S(=O)([O-])c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccc(S(=O)(=O)[O-])cc3)c3ccc2[nH]3)cc1	ZINC000150339058	1071326189	/nfs/dbraw/zinc/32/61/89/1071326189.db2.gz	YCPPVKCOQDPVFK-UHFFFAOYSA-N	-2	0	774.880	10.031	50	5		KKBARL
Cc1cc(O)c2c(O)c3c(=O)cc([O-])c4c5c([O-])cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c43)c(c87)c65	ZINC000003780340	552418343	/nfs/dbraw/zinc/41/83/43/552418343.db2.gz	BTXNYTINYBABQR-UHFFFAOYSA-N	-2	0	504.450	5.081	50	5	aggregator,endogenous,investigational	KKBARL
C=Cc1c(C)c2cc3nc(c(CC(=O)[O-])c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)[O-])[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000004208910	552448839	/nfs/dbraw/zinc/44/88/39/552448839.db2.gz	VAJLRIOJDADNAT-UWJYYQICSA-N	-3	0	596.684	6.800	50	5	in-vitro	KKBARL
COc1cc2c3c(ccc4c5ccc6c7c(cc(OC)c(c1c43)c57)-c1ccccc1[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])c1ccccc1-2	ZINC000004551894	552465884	/nfs/dbraw/zinc/46/58/84/552465884.db2.gz	MORBSYVEZNOKEH-LQFQNGICSA-N	-2	0	680.712	7.533	50	5		KKBARL
Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])c(OCCOc2cc(-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc3-4)ccc2N(CC(=O)[O-])CC(=O)[O-])c1	ZINC000008295051	552985445	/nfs/dbraw/zinc/98/54/45/552985445.db2.gz	OZLGRUXZXMRXGP-UHFFFAOYSA-N	-5	0	769.543	5.295	50	5	in-vitro	KKBARL
O=c1oc2ccccc2c([O-])c1C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1c(=O)oc2ccccc2c1[O-]	ZINC000033355248	553933956	/nfs/dbraw/zinc/93/39/56/553933956.db2.gz	JQRZUSMQJYCKTG-UHFFFAOYSA-N	-2	0	523.453	5.659	50	5	biogenic	KKBARL
O=S(=O)([O-])c1cccc2c1-c1nc3[nH]c(nc4[nH]c(nc5nc(nc-2n1)[C@@H]1C=CC=C[C@@H]51)c1ccccc14)c1cccc(S(=O)(=O)[O-])c13	ZINC000238791361	572188543	/nfs/dbraw/zinc/18/85/43/572188543.db2.gz	VFUQNDQGNJYJOR-NVXWUHKLSA-N	-2	0	676.696	5.022	50	5		KKBARL